Nature of electro-optic response in tetragonal <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>BaTiO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>
Inhwan Kim, Therese Paoletta, Alexander A. Demkov
Abstract
Barium titanate, $\mathrm{BaTi}{\mathrm{O}}_{3}$ (BTO), has emerged as a promising electro-optic material with applications in silicon photonics. It boasts one of the largest known electro-optic coefficients; however, the origin of this giant electro-optic response has not been investigated in detail and is poorly understood. Here we report on a first-principles study of the electro-optic or Pockels tensor in tetragonal P4mm BTO. We find good agreement with experiment if the P4mm structure is viewed as a dynamic average of four lower symmetry $\mathit{Cm}$ structures. The large value of the Raman component of the EO coefficient is attributed to a low frequency and strong electron-phonon coupling of the lowest optical mode, and we trace the equally large piezoelectric contribution to the large components of the piezoelectric and elasto-optic tensors.